Predicted ligand sequences (modelled structure)


ADAN-name: BBC1_1FYN-19.PDB (view again the scoring matrix)

Starting poly-Ala ligand sequence and binding properties                 (Help)

position 1 2 3 4 5 6 7 8 9
poly-Ala
A
A
A
 A
A
G
A
 A A

Grey: Restrictive positions; only 1 or 2 residues predicted after FoldX analysis

Yellow: Tolerant positions; more than 10 residues predicted after FoldX analysis

 

WT ligand    

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Intraclash 12.556 ΔGbinding 0.194
TOTAL
 12.750
Backbone Hb 0.000 Cis_bond 0.000
Sidechain Hb -0.000 Torsional clash 0.291
Van der Waals -5.105 Backbone clash 0.017
Electrostatics 0.570 Helix dipole 0.000
Solvation Polar 3.948 Water bridges 0.000
Solvation Hyd -8.253 Disulfide 0.000
VdW clashes 2.006 Electrost. Kon 0.693
Entropy sc 0.454 Part.cov.bonds 0.000
Entropy mc

5.589

 ΔGstability

82.420
       

Predicted ligand sequences for model [BBC1_1FYN-19.PDB]

(from FoldX scoring matrices).
If your favourite sequence is not included in this list, please visit the ADAN section Prediction from a query sequence).
 
  BBC1_1FYN-19.PDB  

(data)
# Predicted Sequences Value Calculate
1 MPFKRGRRR 0.0
2 MPFKRGRMR 0.1
3 MPHKRGRRR 0.1
4 MPIKRGRRR 0.11
5 MPFKRGRRW 0.12
6 MPFKRGRRM 0.12
7 MPFKRGRKR 0.12
8 MPFRRGRRR 0.18
9 MPHKRGRMR 0.2
10 MPIKRGRMR 0.21
11 MPFKRGRMM 0.22
12 MPFKRGRMW 0.22
13 MPHKRGRKR 0.22
14 MPHKRGRRM 0.22
15 MPHKRGRRW 0.22
16 MPIKRGRRW 0.23
17 MPIKRGRRM 0.23
18 MPIKRGRKR 0.23
19 MPFKRGRKM 0.24
20 MPFKRGRKW 0.25
21 MKFKRGRRR 0.25
22 MPHRRGRRR 0.27
23 MPFRRGRMR 0.28
24 MPIRRGRRR 0.29
25 MPFRRGRRM 0.3
26 MPFRRGRRW 0.3
27 MPFRRGRKR 0.3
28 MPHKRGRMM 0.32
29 MPHKRGRMW 0.32
30 MPIKRGRMM 0.33
31 MPIKRGRMW 0.33
32 MPHKRGRKW 0.34
33 MPHKRGRKM 0.34
34 MKHKRGRRR 0.35
35 MPIKRGRKM 0.35
36 MKFKRGRMR 0.35
37 MPFKRGNRR 0.36
38 MKIKRGRRR 0.36
39 MPIKRGRKW 0.36
40 MKFKRGRRM 0.37
41 MKFKRGRKR 0.37
42 MKFKRGRRW 0.37
43 MPHRRGRMR 0.38
44 MPIRRGRMR 0.39
45 MPHRRGRRM 0.39
46 MPHRRGRKR 0.4
47 MPFRRGRMM 0.4
48 MPFRRGRMW 0.4
49 MPHRRGRRW 0.4
50 MPIRRGRRM 0.41
51 MPIRRGRKR 0.41
52 MPIRRGRRW 0.41
53 MPFRRGRKM 0.42
54 MPFRRGRKW 0.42
55 MPFMRGRRR 0.42
56 MKFRRGRRR 0.43
57 MKHKRGRMR 0.45
58 MPFKRGNMR 0.46
59 MPHKRGNRR 0.46
60 MKIKRGRMR 0.46
61 MKHKRGRRW 0.47
62 MKHKRGRRM 0.47
63 MKHKRGRKR 0.47
64 MPIKRGNRR 0.47
65 MKFKRGRMM 0.47
66 MKFKRGRMW 0.47
67 MKIKRGRRW 0.48
68 MPFKRGNKR 0.48
69 MPFKRGNRM 0.48
70 MKIKRGRKR 0.48
71 MKIKRGRRM 0.48
72 MPFKRGNRW 0.48
73 MKFKRGRKM 0.49
74 MKFKRGRKW 0.5
75 MPHRRGRMW 0.5
76 MPHRRGRMM 0.5
77 MPIRRGRMW 0.51
78 MPIRRGRMM 0.51
79 MPHRRGRKW 0.52
80 MPHRRGRKM 0.52
81 MKHRRGRRR 0.52
82 MPHMRGRRR 0.52
83 MPIRRGRKM 0.53
84 MPIMRGRRR 0.53
85 MKFRRGRMR 0.53
86 MPFMRGRMR 0.53
87 MPIRRGRKW 0.53
88 MPFMRGRRW 0.54
89 MPFMRGRRM 0.54
90 MPFRRGNRR 0.54
  (binding_energy)(dif)  (stability_energy)(dif)

(data)

  

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# Precalculated Models Intraclash ΔGbinding Total
1 MKFKRGRRR

7.0

-10.8

-3.8
2 MPFKRGRRM

7.22

-10.84

-3.62
3 MPHKRGRMM

7.26

-10.83

-3.57
4 MPHKRGRKR

7.59

-11.08

-3.49
5 MPHKRGRMR

7.88

-11.02

-3.14
6 MPHKRGRRM

7.04

-10.01

-2.97
7 MPHKRGRRR

7.26

-10.0

-2.74
8 MPIRRGRRR

7.1

-9.77

-2.67
9 MPFRRGRRM

7.58

-10.23

-2.65
10 MPFKRGRKW

7.09

-9.65

-2.56
11 MPIKRGRRM

8.21

-10.65

-2.44
12 MPFKRGRMW

7.36

-9.57

-2.21
13 MPFRRGRRW

7.51

-9.63

-2.12
14 MPHKRGRRW

7.27

-9.39

-2.12
15 MPHKRGRMW

7.17

-9.07

-1.9
16 MPIKRGRKR

7.38

-9.22

-1.84
17 MPFKRGRRR

6.87

-8.62

-1.75
18 MPFKRGRRW

7.42

-8.83

-1.41
19 MPFRRGRMR

6.88

-8.23

-1.35
20 MPFKRGRMM

7.08

-8.37

-1.29
21 MPFKRGRMR

7.81

-8.96

-1.15
22 MPFKRGRKR

7.29

-8.3

-1.01
23 MPHRRGRRR

7.65

-8.56

-0.91
24 MPIKRGRMM

7.09

-7.77

-0.68
25 MPIKRGRRW

7.35

-8.02

-0.67
26 MPIKRGRMR

7.56

-8.22

-0.66
27 MPFRRGRRR

7.11

-7.76

-0.65
28 MPFKRGRKM

7.2

-7.66

-0.46
29 MPIKRGRRR

8.28

-8.71

-0.43
30 MPFRRGRKR

7.24

-7.52

-0.28

 NOTE: No more than 10 sequences can be selected for new calculations.

If your favourite sequence is not included in this list, please visit the ADAN section Prediction from a query sequence.

NOTE: No more than 10 sequences can be selected for new calculations.

If your favourite sequence is not included in this list, please visit the ADAN section Prediction from a query sequence.

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